Known targets — ChEMBL curated mechanism
ABCC9ABL1ACEACHEACVR1ADORA1ADORA2AADORA2BADORA3ADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CADRB1ADRB2ADRB3AGTR1ALOX5ATP4AATP4BBCRBTKCACNA1ACACNA1BCACNA1CCACNA1DCACNA1ECACNA1FCACNA1GCACNA1HCACNA1ICACNA1SCACNA2D1CACNA2D2CACNA2D3CACNA2D4CACNB1CACNB2CACNB3CACNB4CACNG1CACNG2CACNG3CACNG4CACNG5CACNG6CACNG7CACNG8CALCRLCFBCHRM1CHRM2CHRM3CHRM4CHRM5CHRNA1CHRNB1CHRNDCHRNECHRNGCRBNCUL4ACXCR1CXCR2DDB1DDCDHFRDPP4DRD2DRD3DRD4EGFRERBB2ERBB4ESR1ESR2FDPSFKBP1AFLT1FLT3FLT4GARTGHSRGRIA1GRIA2GRIA3GRIA4GRIK1GRIK2GRIK3GRIK4GRIK5GRIN2AGSK3AGSK3BHDAC1HDAC10HDAC11HDAC2HDAC3HDAC4HDAC5HDAC6HDAC7HDAC8HDAC9HRH1HTR1AHTR1BHTR1DHTR1EHTR1FHTR2AHTR2BHTR2CHTR3AHTR3BHTR3CHTR3DHTR3EHTR4HTR5AHTR6HTR7IDH1IDH2IMPA1ITGA2BITGB3JAK1JAK2JAK3KCNJ11KCNK3KCNK9KDRKITMEN1METMMP1MMP13MMP7MMP8NANOD2NS5bODC1OPG057OPRD1OPRK1OPRM1PPARP1PARP2PDE3APDE3BPDE4APDE4BPDE4CPDE4DPDGFRBPIK3CAPIK3CBPIK3CDPIK3CGPIK3R1PIK3R2PIK3R3PIK3R5PKLRPPARDPPATPTGS1PTGS2RBX1ROCK1ROCK2RRM1RRM2RRM2BSCN10ASCN11ASCN1ASCN2ASCN3ASCN4ASCN5ASCN7ASCN8ASCN9ASCNN1ASCNN1BSCNN1GSIGMAR1SLC10A2SLC5A2SLC6A2SLC6A3SLC6A4SLC9A3SYKTACR1THRATHRBTOP1TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8TYK2TYMSVDRampCblablaT-3blaT-4blaT-5blaT-6blaUOE-1dacAdacBdacCfolAfolPftsIgyrAgyrBileSmecAmrcAmrcBmrdAparCparEpbp2pbp4pbpApbpFrplArplBrplCrplDrplErplFrplIrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmE2rpmFrpmGrpmG1rpmG2rpmG3rpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUthyAykgMykgO
The experimentally established mechanism targets of Water. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Predicted protein targets (top 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | MEN1 known ✓ | O00255 | 1/20 | 0.35 |
| ▸ | THRB known ✓ | P10828 | 1/20 | 0.35 |
| ▸ | TRPV6 | Q9H1D0 | 4/20 | 0.48 |
| ▸ | ORAI1 | Q96D31 | 3/20 | 0.48 |
| ▸ | ORAI2 | Q96SN7 | 3/20 | 0.48 |
| ▸ | ORAI3 | Q9BRQ5 | 3/20 | 0.48 |
| ▸ | ENPP2 | Q13822 | 3/20 | 0.48 |
| ▸ | PCSK9 | Q8NBP7 | 2/20 | 0.48 |
| ▸ | CA4 | P22748 | 1/20 | 0.48 |
| ▸ | CA6 | P23280 | 1/20 | 0.48 |
| ▸ | CA5A | P35218 | 1/20 | 0.48 |
| ▸ | CA7 | P43166 | 1/20 | 0.48 |
| ▸ | CA14 | Q9ULX7 | 1/20 | 0.48 |
| ▸ | CA5B | Q9Y2D0 | 1/20 | 0.48 |
| ▸ | CA1 | P00915 | 2/20 | 0.37 |
| ▸ | CA2 | P00918 | 2/20 | 0.37 |
| ▸ | MGLL | Q99685 | 2/20 | 0.37 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.36 |
| ▸ | PRSS1 | P07477 | 1/20 | 0.36 |
| ▸ | PRSS2 | P07478 | 1/20 | 0.36 |
Click a target to see other patent compounds predicted against it — the reverse direction, in place.
Similar compounds — the chemically nearest patent molecules
Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.
| Compound | similarity | top predicted | shared targets | |
|---|---|---|---|---|
| SCHEMBL56106 | 0.97 | TRPV6 (0.50) | TRPV6ORAI1ORAI2ORAI3ENPP2 | |
| Hydrochloric Acid SCHEMBL5194603 | 0.95 | TRPV6 (0.48) | TRPV6ORAI1ORAI2ORAI3ENPP2 | |
| Acetic Acid SCHEMBL29130478 | 0.87 | ORAI1 (0.41) | TRPV6ORAI1ORAI2ORAI3ENPP2 | |
| Sulfuric Acid SCHEMBL17580243 | 0.87 | TSHR (0.43) | TRPV6ORAI1ORAI2ORAI3ENPP2 | |
| Fluorene SCHEMBL28174323 | 0.80 | KDM4E (0.42) | TRPV6ORAI1ORAI2ORAI3ENPP2 | |
| Phenoxazine SCHEMBL8355596 | 0.76 | ALOX5 (0.55) | KMT2AMEN1TDP1 | |
| SCHEMBL1848691 | 0.76 | TRPV6 (0.63) | TRPV6ORAI1ORAI2ORAI3ENPP2 | |
| Water SCHEMBL28105163 | 0.75 | ENPP2 (0.48) | TRPV6ORAI1ORAI2ORAI3ENPP2 | |
| SCHEMBL15678691 | 0.75 | MGLL (0.52) | ENPP2CA4CA6CA5ACA7 | |
| SCHEMBL5665675 | 0.75 | CA1 (0.61) | ENPP2CA7CA14CA1CA2 |
Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.
Patent provenance — the patents this molecule appears in, and who filed them
Claimed or disclosed in 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-2124913-A1 | 1-AMINOMETHYL- L- PHENYL- CYCLOHEXANE DERIVATIVES AS DDP-IV INHIBITORS | Novartis AG (CH) | 2009-12-02 | — | — | EP | disclosed |
| WO-2008077597-A1 | 1-AMINOMETHYL- L- PHENYL- CYCLOHEXANE DERIVATIVES AS DDP-IV INHIBITORS | NOVARTIS AG (CH) | 2008-07-03 | — | — | WO | disclosed |